Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais

Rogério Custodio, Maurício Ramalho Custodio, Eduardo José Creatto
2012 Química Nova  
Recebido em 27/2/12; aceito em 31/5/12; publicado na web em 31/8/12 SOLVING THE SCHRÖDINGER EQUATION USING FUNDAMENTAL NUMERICAL PROCEDURES. A combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrödinger equation for some simple systems. The results are accurate and the simplicity of this version of the Variational Quantum Monte Carlo method provides a powerful tool to teach alternative procedures and fundamental concepts in quantum
more » ... concepts in quantum chemistry courses. Some numerical procedures are described in order to control accuracy and computational efficiency. The method was applied to the ground state energies and a first attempt to obtain excited states is described.
doi:10.1590/s0100-40422012001000032 fatcat:fq6ztzbjz5d5lawh64dd6khdce